N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 783861
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H21N3O3/c1-14-17-6-2-3-7-18(17)21(26)24(23-14)13-20(25)22-12-15-8-9-19-16(11-15)5-4-10-27-19/h2-3,6-9,11H,4-5,10,12-13H2,1H3,(H,22,25)
• InChIKey: ZYXJASZXTLBISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.783717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0046859
• LogD (pH = 7.4): 2.0046859
• Log P: 2.0046859
• 摩尔折射率: 102.6829 cm^3
• 极化性: 38.553333 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4